A dual-population multi-objective evolutionary algorithm driven by generative adversarial networks for benchmarking and protein-peptide docking

Abstract

Multi-objective optimization problems (MOPs) are characterized as optimization problems in which multiple conflicting objective functions are optimized simultaneously. To solve MOPs, some algorithms used machine learning models to drive the evolutionary algorithms, leading to the design of a variety of model-based evolutionary algorithms. However, model collapse occurs during the generation of candidate solutions, which results in local optima and poor diversity in model-based evolutionary algorithms. To address this problem, we propose a dual-population multi-objective evolutionary algorithm driven by Wasserstein generative adversarial network with gradient penalty (DGMOEA), where the dual-populations coordinate and cooperate to generate high-quality solutions, thus improving the performance of the evolutionary algorithm. We compare the proposed algorithm with the 7 state-of-the-art algorithms on 20 multi-objective benchmark functions. Experimental results indicate that DGMOEA achieves significant results in solving MOPs, where the metrics IGD and HV outperform the other comparative algorithms on 15 and 18 out of 20 benchmarks, respectively. Our algorithm is evaluated on the LEADS-PEP dataset containing 53 protein-peptide complexes, and the experimental results on solving the protein-peptide docking problem indicated that DGMOEA can effectively reduce the RMSD between the generated and the original peptide's 3D poses and achieve more competitive results.

Keywords: Deep learning; Dual-population; Evolutionary algorithm; Generative adversarial network; Multi-objective optimization; Protein-peptide docking.